Molecule card · MolClass #15769

1936654

1936654: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 15769
InChIKey: CEAQZOYTWCXLLI-FYJGNVAPSA-N
Canonical SMILES: Oc4ccccc4(C=Nc1ccc3c(c1)ncn3(c2ccccc2))
Standard InChI: InChI=1S/C20H15N3O/c24-20-9-5-4-6-15(20)13-21-16-10-11-19-18(12-16)22-14-23(19)17-7-2-1-3-8-17/h1-14,24H/b21-13+
Stored Murcko scaffold: N(=Cc1ccccc1)c2ccc3c(ncn3-c4ccccc4)c2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

[O-][N+](=O)c1ccccc1C=Nc1ccc2n(cnc2c1)c1ccc(C)cc1#152403

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 313.353 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.466; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1936654